Jan

REMINDER: This happens tonight at 2030 hrs CET.

Looking forward to seeing you there!
#DFT #COMPCHEM

Join our Cloud HD Video Meeting Zoom is the leader in modern enterprise cloud communications.

Voting is over and the slot late next Saturday (26th Juli, 2030hrs) won.

Here is the Link to the meeting: us06web.zoom.us/j/8182541363...

Password is the r2SCAN-3c basis set without the leading "def2-" (or just send me a PM ;)

Looking forward to seeing you there!

From the comp_chem community on Reddit Explore this post and more from the comp_chem community

May I interest you in a deep dive into the Hohenberg-Kohn theorems and the Kohn-Sham approach? 🤓

👉 Follow the link and pick your favorite timeslot for the 3rd DFT&A lecture: www.reddit.com/r/comp_chem/...

Links to the recordings of lectures 1 (History) & 2 (Hartree-Fock) are also available there.

Okay - !Rigidbodyopt and GOAT-Diversity are also very nice and impressive new features @bernadsz.bsky.social. Soo many ideas...

FACCTs FACCTs is bringing the ORCA software to industry - promoting the next Quantum leaps in the Pharma, Materials and Chemical Industries.

Missed the ORCA 6.1 release event? All talks are now online on our YouTube channel!

www.youtube.com/@faccts_orca

ORCA 6.1 Release Event Playlist:

www.youtube.com/watch?v=mRSk...

#ORCA61 #ORCAqc #FACCTs #MPIKOFO #CompChem #QuantumChem #ChemSky #CompChemSky

For anyone who missed it:
Particularly interested in @lukaswittmann.bsky.social on DRACO and the new DeltaSCF capabilities.
#compchem

🎉 DFT-accurate, with built-in uncertainty quantification, providing chemical shielding anisotropy - ShiftML3.0 has it all! Building on a successful @nccr-marvel.bsky.social-funded collaboration with LRM🧲⚛️, it just landed on the arXiv arxiv.org/html/2506.13... and on pypi pypi.org/project/shif...

Congrats to everyone involved but especially @jan.hermann.name , David Williams-Young, Sebastian Ehlert, and perhaps others who I know on the author list. #chemsky #compchemsky

Join our Cloud HD Video Meeting Zoom is the leader in modern enterprise cloud communications.

2nd virtual lecture in the DFT&Application series starts today at 1500hrs CET (in 15 minutes!). Topics are Hartree Fock, SCF, and their connection to DFT.

Join us in Zoom: us06web.zoom.us/j/8607128794...

#compchem #dft

PhD position in machine learning for photocatalysis

We are recruiting a PhD student in machine learning for photocatalysis! In this project, we will collaborate with the group of Frank Glorius @gloriusgroup.bsky.social to develop predictive tools for energy-transfer-catalyzed photocycloadditions.

Reposts appreciated!
jobs.ethz.ch/job/view/JOP...

That's was indeed a very good idea. Thanks Lisa for initiating this!

From the comp_chem community on Reddit Explore this post and more from the comp_chem community

Hey #compchem people from @grimmelab.bsky.social and elsewhere!
Over at Reddit, we have this lovely r/comp_chem Subreddit (www.reddit.com/r/comp_chem/...), where I am gauging the interest in a virtual lecture on DFT&A. Maybe this is sth for you? Pay us a visit and leave a comment!

You got a rank, you are in the top 2%. Congrats!

World's Top 2% Scientists Discover the world's leading researchers in Stanford University's Top 2% Scientists list, based on citation impact and bibliometric indicators.

Congratulations @grimmelab.bsky.social for an impressive 6th place across all disciplines: topresearcherslist.com

With #compchem (DFT-D) taking first place in chemistry, and Georg Kresse (VASP/PAW-PPs/DFT) taking the 2nd place (overall, 1st in physics), I'd say:

DFT is winning science :)

There's an open position with Prof. Frank Neese, together with Prof. Stefan Grime to work on the next gen. of xTB in ORCA.

Two of the most brilliant people out there in #compchem within a great group environment. It's a one-of-a-kind opportunity here!

I have seen some data, g-xTB will be a blast.

Many US students don’t know how to seek opportunities outside the US. With some help from our colleagues in EU and Canada, we could put together a consolidated website of PhD opportunities and scholarships outside the US, organized by field. There might still be time for this year in some places.

This is a fantastic opportunity to work together with some of the finest and most inspiring scientists I know on the best #compchem software out there. #chemsky

Our vDZP basis set utilized in the ⍵B97X-3c composite DFT method is now also available via www.basissetexchange.org (API-based: github.com/MolSSI-BSE/b...). 🎉
Many thanks to @Susi Lehtola & coworkers for jointly providing it there!

Cover image for PTB on the "The Journal of Chemical Physics".

PTB (xtb-docs.readthedocs.io/en/latest/pt...) is finally available on all platforms in xtb>=6.7.0 (github.com/grimme-lab/xtb), including conda-forge – give it a try for electron densities at DFT-level with tight-binding speed and very accurate vibrational spectroscopy intensities! ⚡️ #compchem

Thanks! Yes, UKS triplets are available in almost every DFT program.
For the singlets, you will need the maximum overlap method, which is available in Q-Chem 6 (which we use because of eq. and noneq. solvation) and @faccts-orca.bsky.social ORCA6. For convenience, sample inputs are in the SI ;)

On a diverse set with exp. refs. (black), ΔUKS (red/blue) beats SCS-CC2 for ΔE(ST) at a small fraction of the cost. Further, because it's so cheap, we can optimize (in solution!) and obtain accurate emission energies! Fresh from the press today in @acs.org JPCL: doi.org/10.1021/acs.... #compchem

Wave function methods like CC2/ADC(2) are accurate (also some DHDFs), but too slow to cover large search spaces in high throughout screenings.
This is where the state-specific ΔDFT/UKS developed in cooperation with @grimmelab.bsky.social really shines
(same for classic DA-TADF and INVEST emitters):

... achieves a small enough gap with the favorable properties of the mass-produced tDABNA.
A key challenge in the (re)search for the "eierlegende Wollmilch-DABNA" is the challenging electronic structure with short-range charge-transfer (SRCT) states, which cannot be modeled efficiently with TDDFT.

Overview over structural motifs found in MR-TADF emitters

Multiresonance TADF emitters are almost perfect for #OLED: brilliant deep blue emission, stable, and volatile. If only their singlet-triplet gap ΔE(ST) was a little smaller, they could harvest triplets without the need for an Ir or Pt complex. However, none of the known permutations... #compchem🧶

#compchemsky Good read.

Efficient Computation of the Interaction Energies of Very Large Non-covalently Bound Complexes Thieme E-Books & E-Journals

See how well low-cost methods describe non-covalent interactions in very large complexes (up to 2000 atoms!) and test your own methods on the LNCI16 benchmark set presented in our article @synlettjournal.bsky.social doi.org/10.1055/s-00... @grimmelab.bsky.social

Working with Stefan has always been an inspiring pleasure. It's particularly fascinating how naturally he navigates the manifold physics that govern chemistry, always on the look for a more elegant and efficient approximation.
This award is well deserved! Congratulations @grimmelab.bsky.social!

GitHub - grimme-lab/CENSO: CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles - grimme-lab/CENSO

That's pretty much what censo is for (besides many other things it can do). We (Leopold Seidler) recently did a complete rewrite in modern Python, making it possible to use CENSO 2.0 as a library. I guess that could be useful here. github.com/grimme-lab/C...

Yes. We shipped ANI-2 scripts with v1.99 and I have an AIMNET2 script on my laptop.

The batch optimization is a suggestion from @olexandr.bsky.social and I'll implement that soon.

The xTB integration also looks very usable. I will try to get this working tomorrow (maybe even tonight)... This would be huge for my workflow. Fantastic work! Can not thank you enough!